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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2024 | /Ni_111_adat/TSs_Ni111_adat TS_COOH+H__CO+OH+H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -965.13814661; eV | |||
 | 27-Jul-2024 | /Ni_111_adat/TSs_Ni111_adat TS_CO+2H__COH+H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -965.13814661; eV | |||
 | 27-Jul-2024 | /Ni_111_adat/TSs_Ni111_adat TS_CO__C+O | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -965.13814661; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Ethanethiol/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1126.45145386; eV | |||
 | 26-Aug-2024 | geom50_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3476782; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.35347564; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.65022020; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/os/0001 os-38S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.19715296; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/os/0001 os-38S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -580.97528852; eV | |||
 | 10-May-2024 | HHSB | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1449.40950886; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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